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ASINEX-ZINC04893670

 MMsINC code: MMs00396946
Type: Neutral
Formula: C21H24N2O2S
SMILES:   s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NC1CCCCCC1
InChI:   InChI=1/C21H24N2O2S/c24-20(16-9-4-3-5-10-16)23-19(15-18-13-8-14-26-18)21(25)22-17-11-6-1-2-7-12-17/h3-5,8-10,13-15,17H,1-2,6-7,11-12H2,(H,22,25)(H,23,24)/b19-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.501 g/mol  logS: -5.83588  SlogP: 4.358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539903  Sterimol/B1: 3.43865  Sterimol/B2: 3.58018  Sterimol/B3: 4.16643
  Sterimol/B4: 8.98126  Sterimol/L: 15.4801 
 
 Surface and Volume Properties
  Accessible surface: 610.019  Positive charged surface: 365.644  Negative charged surface: 244.376  Volume: 358.5
  Hydrophobic surface: 557.554  Hydrophilic surface: 52.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.